MMsINC Database Search


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MMsINC code: MMs00630166

Type: Neutral
Formula: C₁₈H₂₀O₇

SMILES:

O1c2c(ccc(OCC(OCC)=O)c2C)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C18H20O7/c1-5-23-16(20)9-24-14-7-6-12-10(2)13(8-15(19)22-4)18(21)25-17(12)11(14)3/h6-7H,5,8-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4772 kcal/mol

Physical Properties
Molecular Weight: 348.351 g/mol	logS: -4.34731	SlogP: 2.19252	Reactive groups: 1

Topological Properties
Globularity: 0.036565	Sterimol/B1: 3.13061	Sterimol/B2: 3.35005	Sterimol/B3: 3.5879
Sterimol/B4: 5.93815	Sterimol/L: 21.0841

Surface and Volume Properties
Accessible surface: 620.083	Positive charged surface: 427.823	Negative charged surface: 192.26	Volume: 318.875
Hydrophobic surface: 471.034	Hydrophilic surface: 149.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.